Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1ccc(-c2n[nH]cc2C=O)cc1Cl
InChiKey
UCIAQRAISFORIV-UHFFFAOYSA-N
Route Content Hash
7209320bee53cfc519bfa4e23e8b872944225ab4a2b8507bd0dbf4dc6f89634d
Route Signature
b311bd4d695d860e2ec6ec642bfc4e49ed4d7d7c661aa992126540dfeb6573b3
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ho037q19ddh1q55uhp",
"signature": "b311bd4d695d860e2ec6ec642bfc4e49ed4d7d7c661aa992126540dfeb6573b3",
"contentHash": "7209320bee53cfc519bfa4e23e8b872944225ab4a2b8507bd0dbf4dc6f89634d",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00ho037p19ddxz4p7eqs",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00535",
"moleculeId": "s60u0gwg5olcoi2agehqf7oc",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s60u0gwg5olcoi2agehqf7oc",
"inchikey": "UCIAQRAISFORIV-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2n[nH]cc2C=O)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00hp037r19ddzdsa79m2",
"routeId": "cmisc00ho037q19ddh1q55uhp",
"moleculeId": "s60u0gwg5olcoi2agehqf7oc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137609A1;0285;1876459\",\"rsmi\":\"C1CCC([n:12]2[n:11][c:10](-[c:9]3[cH:8][c:6]([Cl:7])[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:18][cH:17]3)[c:14]([CH:15]=[O:16])[cH:13]2)OC1>Cl>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([Cl:7])[cH:8][c:9](-[c:10]2[n:11][nH:12][cH:13][c:14]2[CH:15]=[O:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "s60u0gwg5olcoi2agehqf7oc",
"inchikey": "UCIAQRAISFORIV-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2n[nH]cc2C=O)cc1Cl"
},
"children": [
{
"id": "cmisc00hp037s19dd74cvv93l",
"routeId": "cmisc00ho037q19ddh1q55uhp",
"moleculeId": "earkmnq3zcmhgg7hidthdurj",
"parentId": "cmisc00hp037r19ddzdsa79m2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137609A1;0283;1876458\",\"rsmi\":\"I[c:10]1[n:11][n:12]([CH:13]2[CH2:14][CH2:15][CH2:16][CH2:17][O:18]2)[cH:19][c:20]1[CH:21]=[O:22].OB(O)[c:9]1[cH:8][c:6]([Cl:7])[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:24][cH:23]1>C1COCCO1.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([Cl:7])[cH:8][c:9](-[c:10]2[n:11][n:12]([CH:13]3[CH2:14][CH2:15][CH2:16][CH2:17][O:18]3)[cH:19][c:20]2[CH:21]=[O:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "earkmnq3zcmhgg7hidthdurj",
"inchikey": "IPJUEWNVHNPMKC-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2nn(C3CCCCO3)cc2C=O)cc1Cl"
},
"children": [
{
"id": "cmisc00hp037t19dd2mfjpjfd",
"routeId": "cmisc00ho037q19ddh1q55uhp",
"moleculeId": "aatbrpml73dpfod7jusa0j0q",
"parentId": "cmisc00hp037s19dd74cvv93l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "aatbrpml73dpfod7jusa0j0q",
"inchikey": "PJBWTULFEPFOEB-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(B(O)O)cc1Cl"
},
"children": []
},
{
"id": "cmisc00hp037u19ddb25c4ky5",
"routeId": "cmisc00ho037q19ddh1q55uhp",
"moleculeId": "wj1emk7iikxxcf18etyma8ax",
"parentId": "cmisc00hp037s19dd74cvv93l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137609A1;0255;1876448\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl>[O:1]=[CH:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]\"}",
"molecule": {
"id": "wj1emk7iikxxcf18etyma8ax",
"inchikey": "TVGOFLFNBCDVFS-UHFFFAOYSA-N",
"smiles": "O=Cc1cn(C2CCCCO2)nc1I"
},
"children": [
{
"id": "cmisc00hp037v19ddl95tbgy8",
"routeId": "cmisc00ho037q19ddh1q55uhp",
"moleculeId": "ayl8zxe3p42cayechtcot6kr",
"parentId": "cmisc00hp037u19ddb25c4ky5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137609A1;0253;1876447\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]>C1CCOC1>[OH:1][CH2:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]\"}",
"molecule": {
"id": "ayl8zxe3p42cayechtcot6kr",
"inchikey": "YWVKKPWNNWIFGF-UHFFFAOYSA-N",
"smiles": "OCc1cn(C2CCCCO2)nc1I"
},
"children": [
{
"id": "cmisc00hp037w19ddyjj4hkwg",
"routeId": "cmisc00ho037q19ddh1q55uhp",
"moleculeId": "elptawlrhsk7xpbujk1eua4j",
"parentId": "cmisc00hp037v19ddl95tbgy8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137609A1;0251;1876446\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][n:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][O:12]2)[n:13][c:14]1[I:15]>C1CCOC1.CO.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][n:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][O:12]2)[n:13][c:14]1[I:15]\"}",
"molecule": {
"id": "elptawlrhsk7xpbujk1eua4j",
"inchikey": "BKPIZSKNOJQQDA-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cn(C2CCCCO2)nc1I"
},
"children": [
{
"id": "cmisc00hp037x19ddwzzylid8",
"routeId": "cmisc00ho037q19ddh1q55uhp",
"moleculeId": "b7yo4aiegvcfi3zg2lcu67yu",
"parentId": "cmisc00hp037w19ddyjj4hkwg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137609A1;0249;1876445\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][nH:8][n:15][c:16]1[I:17].[CH:9]1=[CH:10][CH2:11][CH2:12][CH2:13][O:14]1>C1CCOC1.Cc1ccc(S(=O)(=O)O)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]([CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][O:14]2)[n:15][c:16]1[I:17]\"}",
"molecule": {
"id": "b7yo4aiegvcfi3zg2lcu67yu",
"inchikey": "VURQQDXNTZYAMN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn(C2CCCCO2)nc1I"
},
"children": [
{
"id": "cmisc00hp037y19ddarens115",
"routeId": "cmisc00ho037q19ddh1q55uhp",
"moleculeId": "jwu3425g2mj2nva7lfx9hxmy",
"parentId": "cmisc00hp037x19ddwzzylid8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jwu3425g2mj2nva7lfx9hxmy",
"inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N",
"smiles": "C1=COCCC1"
},
"children": []
},
{
"id": "cmisc00hp037z19ddrv99x7fv",
"routeId": "cmisc00ho037q19ddh1q55uhp",
"moleculeId": "v7eiyln0nj6baemaa5xnq8cn",
"parentId": "cmisc00hp037x19ddwzzylid8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v7eiyln0nj6baemaa5xnq8cn",
"inchikey": "GCZGLIKEVZAURZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c[nH]nc1I"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}